CID 87996994

C17H29Cl2NOSiZr-4 — CID 87996994

IUPAC—
SMILESCC(C)(C)[NH-].Cl.Cl.[CH2-]CCO.[CH3-].[Si]=[Zr].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C4H10N.C3H7O.CH3.2ClH.Si.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-4(2,3)5;1-2-3-4;;;;;/h1-7H;5H,1-3H3;4H,1-3H2;1H3;2*1H;;/q4*-1;;;;
InChIKeyFEWDKGUZQSNMRB-UHFFFAOYSA-N
MW453.64 g/mol
LogP5.51
Rot. Bonds1

About CID 87996994

CID 87996994 (PubChem CID 87996994) has the molecular formula C17H29Cl2NOSiZr-4 and a molecular weight of 453.64 g/mol.

Molecular Properties

Compound NameCID 87996994
PubChem CID87996994
Molecular FormulaC17H29Cl2NOSiZr-4
Molecular Weight453.64 g/mol
Exact Mass451.05
IUPAC Name—
SMILESCC(C)(C)[NH-].Cl.Cl.[CH2-]CCO.[CH3-].[Si]=[Zr].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C4H10N.C3H7O.CH3.2ClH.Si.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-4(2,3)5;1-2-3-4;;;;;/h1-7H;5H,1-3H3;4H,1-3H2;1H3;2*1H;;/q4*-1;;;;
InChIKeyFEWDKGUZQSNMRB-UHFFFAOYSA-N
XLogP5.51
TPSA44.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.64
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 87996994?
The IUPAC name of CID 87996994 (CID 87996994) is not available.
What is the SMILES notation for CID 87996994?
The canonical SMILES for CID 87996994 is CC(C)(C)[NH-].Cl.Cl.[CH2-]CCO.[CH3-].[Si]=[Zr].c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 87996994?
The InChIKey is FEWDKGUZQSNMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7.C4H10N.C3H7O.CH3.2ClH.Si.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-4(2,3)5;1-2-3-4;;;;;/h1-7H;5H,1-3H3;4H,1-3H2;1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87996994?
CID 87996994 has a molecular weight of 453.64 g/mol, XLogP of 5.51, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87996994 is sourced from PubChem (CID 87996994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).